Back to Search
Molecule
4-Tert-Butylbenzyl Bromide
CAS: 18880-00-7 · C11H15Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18880-00-7
- Molecular Formula
- C11H15Br
- Molecular Mass
- 227.14 g/mol
Identifiers
CAS Registry Number
18880-00-7
SMILES
CC(C)(C)c1ccc(CBr)cc1
InChI Key
QZNQSIHCDAGZIA-UHFFFAOYSA-N
InChI
InChI=1S/C11H15Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3
Names and Synonyms
- 4-Tert-Butylbenzyl Bromide Systematic Name
- Benzene, 1-(bromomethyl)-4-(1,1-dimethylethyl)- Synonym
- Toluene, α-bromo-p-tert-butyl- Synonym
- 1-(Bromomethyl)-4-(1,1-dimethylethyl)benzene Synonym
- p-tert-Butylbenzyl bromide Synonym
- 4-tert-Butylbenzyl bromide Synonym
- 4-(1,1-Dimethylethyl)benzyl bromide Synonym
- α-Bromo-p-tert-butyltoluene Synonym
- 4-tert-Butylphenylmethyl bromide Synonym
- 1-Bromomethyl-4-tert-butylbenzene Synonym
- Bromo(4-tert-butylphenyl)methane Synonym
- NSC 186287 Synonym
- 1-tert-Butyl-4-(bromomethyl)benzene Synonym
- 4-tert-Butyl-1-bromomethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.14 g/mol | CAS Common Chemistry |
| 227.14499999999998 g/mol | RDKit | |
| 227.145 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.232 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | BrCC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QZNQSIHCDAGZIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15.2 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-tert-Butylbenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.879000000000003 | RDKit |
| 3.879 | RDKit | |
| 3.98 | chempirical lib | |
| Molar Refractivity | 57.77300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 226.03571258 g/mol | RDKit |
| Boiling Point | 133 °C @ 17 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 227.14 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15Br.
